def on_terminated(self):
"""
Clean the working directories of all child calculation jobs if `clean_workdir=True` in the inputs and
the calculation is finished without problem.
"""
# Directly called the WorkChain method as this method replaces that of the BaseRestartWorkChain
WorkChain.on_terminated(self)
clean_workdir = self.inputs.get('clean_workdir', None)
if clean_workdir is not None:
clean_workdir = clean_workdir.value
else:
clean_workdir = False
if clean_workdir is False:
self.report('remote folders will not be cleaned')
return
if not self.ctx.is_finished:
self.report(
'remote folders will not be cleaned because the workchain finished with error.'
)
return
cleaned_calcs = []
for called_descendant in self.node.called_descendants:
if isinstance(called_descendant, orm.CalcJobNode):
try:
called_descendant.outputs.remote_folder._clean() # pylint: disable=protected-access
cleaned_calcs.append(str(called_descendant.pk))
except (IOError, OSError, KeyError):
pass
if cleaned_calcs:
self.report(
f"cleaned remote folders of calculations: {' '.join(cleaned_calcs)}"
)
def test_run_base_class(self):
"""Verify that it is impossible to run, submit or instantiate a base `WorkChain` class."""
with self.assertRaises(exceptions.InvalidOperation):
WorkChain()
with self.assertRaises(exceptions.InvalidOperation):
launch.run(WorkChain)
with self.assertRaises(exceptions.InvalidOperation):
launch.run.get_node(WorkChain)
with self.assertRaises(exceptions.InvalidOperation):
launch.run.get_pk(WorkChain)
with self.assertRaises(exceptions.InvalidOperation):
launch.submit(WorkChain)
----------------
{{ cookiecutter.workchain_docstring }}
"""
# pylint: disable=attribute-defined-outside-init
import random
import numpy as np
from aiida.common.extendeddicts import AttributeDict
from aiida.engine import calcfunction, WorkChain, while_, append_
from aiida.plugins import WorkflowFactory, DataFactory
from aiida_vasp.utils.workchains import prepare_process_inputs, compose_exit_code
class {{ cookiecutter.workchain_name[0]|upper}}{{cookiecutter.workchain_name[1:] }}WorkChain(WorkChain):
"""
The {{ cookiecutter.workchain_name }} workchain
----------------
{{ cookiecutter.workchain_docstring }}
"""
_verbose = False
_next_workchain_string = '{{ cookiecutter.next_workchain_to_call }}'
_next_workchain = WorkflowFactory(_next_workchain_string)
@classmethod
def define(cls, spec):
super({{ cookiecutter.workchain_name[0]|upper}}{{cookiecutter.workchain_name[1:] }}WorkChain, cls).define(spec)